4-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-ol

• ChemBase编号: 847733
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c12c(n[nH]c1CCN(C2)CCCCO)c1ccc(cc1)c1ccccc1
• Canonical SMILES: OCCCCN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H25N3O/c26-15-5-4-13-25-14-12-21-20(16-25)22(24-23-21)19-10-8-18(9-11-19)17-6-2-1-3-7-17/h1-3,6-11,26H,4-5,12-16H2,(H,23,24)
• InChIKey: NQUGPHKUKINTGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-ol
• IUPAC传统名: 4-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-ol
• 别名: 4-(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)butan-1-ol

理论计算性质

JChem

• Acid pKa: 14.3798895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6262442
• LogD (pH = 7.4): 2.3741238
• Log P: 3.5175362
• 摩尔折射率: 107.2883 cm^3
• 极化性: 43.397182 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.62
• LOG S: -3.82
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6